1-({3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}methyl)piperidin-2-one

• ChemBase编号: 615800
• 分子式: C13H19F3N4OS
• 平均质量: 336.3763696
• 单一同位素质量: 336.12316691
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)CN1C(=O)CCCC1
• Canonical SMILES: CSCCc1nn(c(n1)CN1CCCCC1=O)CC(F)(F)F
• InChI: InChI=1S/C13H19F3N4OS/c1-22-7-5-10-17-11(20(18-10)9-13(14,15)16)8-19-6-3-2-4-12(19)21/h2-9H2,1H3
• InChIKey: CHDLHWMQWQSRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}methyl)piperidin-2-one
• IUPAC传统名: 1-({5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}methyl)piperidin-2-one
• 别名: 1-{[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1170385
• LogD (pH = 7.4): 2.1170635
• Log P: 2.1170638
• 摩尔折射率: 90.9284 cm^3
• 极化性: 29.323622 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7